Theoretical Insights into Encapsulation-Induced CO2 reduction Selectivity Reversal on Ru Supported on TiOx Catalysts

Key Points

• The study aims to elucidate the mechanisms governing CO2 hydrogenation selectivity on Ru supported on TiOx.
• Theoretical modeling to analyze catalytic pathways.
• Evaluation of strong metal-support interactions and their impacts on selectivity.
• Comparison of different Ru/TiOx catalyst configurations.
• Reversal of selectivity observed under specific conditions.
• Identified interactions that significantly affect catalytic performance.
• Insights can guide the design of more efficient catalysts.

Abstract